Screening method of ecdysone analogue and lead compound

Abstract

The present invention provides a screening method of an ecdysone analogue. The method comprises the steps of: 1) determining an active pocket; S2) screening SPECS library according to a receptor-ligand pharmacophore model and a ligand pharmacophore model, and establishing a database 1; S3) performing clustering and drug-likeness analysis of compounds in the database 1, and establishing a database2; S4) performing docking of compounds in the database 2 and the receptor to establish a database 3, screening the receptor binding activity of the compounds in the database 3, and obtaining virtual screening compounds; S5) screening binding activity of the compounds and the receptor in the database 2, and obtaining virtual screening compounds; S6) performing determination of ecdyson receptor binding activity of the virtual screening compounds, and obtaining a hit lead compound; and S7) performing similarity retrieval of the hit lead compound. The virtual screening method can reduce the numberof the experiment screening compounds, can shorten the research and development period and can reduce the economic cost.

Description

technical field [0001] The invention belongs to the technical field of medicines, and in particular relates to a screening method for ecdysone analogues and a lead compound. Background technique [0002] Ecdysteroid receptor is a dynamic complex composed of Ecdysteroid Receptor (EcR) and ultraspiracle (USP). These two proteins are members of the nuclear receptor super-family. The ecdysone receptor EcR / USP exists only in insects. It can specifically combine with ecdysone and ecdysone analogs to form a complex, and then bind to the promoter element of the target gene to regulate insect molt. This regulatory process affects the normal growth, development and reproduction of insects, so the ecdysone receptor is an important target of pesticides, and ecdysone analogs can be used as potential drugs for pest control. [0003] At present, there are more than 500 steroidal ecdysone analogues extracted from natural animal sources or plant sources, but due to the complex structure, h...

AI Technical Summary

Problems solved by technology

[0005] The conventional method of drug screening is random screening, that is, a large number of compounds are screened according to pharmacological models. This method has a large workload, takes a long time, is expensive, and is relatively blind

Images